2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride

C17H15ClO5S — CID 174461899

IUPAC2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(C(C)=O)C(=O)c2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C17H15ClO5S/c1-11(19)16(17(20)12-6-4-3-5-7-12)14-9-8-13(23-2)10-15(14)24(18,21)22/h3-10,16H,1-2H3
InChIKeyUSONHWGGVBMSEP-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.18
Rot. Bonds6

About 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride

2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride (PubChem CID 174461899) has the molecular formula C17H15ClO5S and a molecular weight of 366.82 g/mol. Its IUPAC name is 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride
PubChem CID174461899
Molecular FormulaC17H15ClO5S
Molecular Weight366.82 g/mol
Exact Mass366.03
IUPAC Name2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(C(C)=O)C(=O)c2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C17H15ClO5S/c1-11(19)16(17(20)12-6-4-3-5-7-12)14-9-8-13(23-2)10-15(14)24(18,21)22/h3-10,16H,1-2H3
InChIKeyUSONHWGGVBMSEP-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
CID 102159626
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
CID 23023842
2-(2-bromo-5-methoxyphenyl)-2-hydroxy-1-phenylethanone
CID 150726546
2-(2-acetyl-5-methoxyphenoxy)-2-fluoro-1-phenylethanone
CID 162404401
2-chloro-5-(4-methoxybenzoyl)benzenesulfonyl chloride
CID 58107445
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride?
The IUPAC name of 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride (CID 174461899) is 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride?
The canonical SMILES for 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride is COc1ccc(C(C(C)=O)C(=O)c2ccccc2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride?
The InChIKey is USONHWGGVBMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5S/c1-11(19)16(17(20)12-6-4-3-5-7-12)14-9-8-13(23-2)10-15(14)24(18,21)22/h3-10,16H,1-2H3.
What are the key properties of 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride?
2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride has a molecular weight of 366.82 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 174461899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).